3RUE

alternative analogs as viable substrates of udp-hexose 4-epimerases

• Total interactions analyzed: 6
• Total true interactions: 6
• Strongest Interaction:
  • Chains: A-S
  • Int. Res.: 113
  • Norm. En. per Res.: -2.9257
• Hub Node: A(3)

All Interactions

Chains	Hydro. Bond Ener. (kJ/mol)	Elec. Ener. (kJ/mol)	VDW. Ener. (kJ/mol)	Tot. Stab. Ener. (kJ/mol)	#int. res.	# Short cont.	#Hydr. int.	#VDW pairs	#salt bridges	#Pot. fav. elec. int	#Pot. unfav. elec. int
A-B	-33.4727	-13.7895	-169.378	-216.6402	76	14	3	7088	6	28	22
A-S	-3.4527	-46.6013	-280.554	-330.608	113	5	12	13553	1	10	10
A-b	-9.2893	-14.1939	-13.7216	-37.2048	15	1	0	854	1	4	2
B-S	0.0	0.0	-0.0236	-0.0236	14	0	0	18	0	2	1
B-b	0.0	0.0	-0.0282	-0.0282	4	0	0	18	0	0	0
S-b	-4.0792	-0.8157	-81.3012	-86.196	67	17	1	4337	0	10	13

Interface residues

• A-B: ALA116A, ALA206A, ALA208A, ALA25A, ARG106A, ARG296A, ARG299A, ARG320B, ARG4B, ARG80A, ASN124A, ASN204A, ASN227A, ASN40B, ASN48A, ASN56A, ASP110A, ASP202A, ASP254B, ASP315B, ASP47A, ASP78A, ASP81A, GLN10B, GLN11B, GLN54A, GLU6B, GLU76A, GLU7B, GLY102A, GLY205A, GLY52A, GLY77A, HIS53A, ILE108A, ILE112A, ILE13B, ILE314B, ILE79A, ILE8B, LEU101A, LEU12B, LEU251B, LEU316B, LEU39B, LEU82A, LYS17B, LYS253B, LYS318B, MET2B, PHE14B, PHE339A, PHE49A, PRO105A, PRO111A, PRO16B, SER107A, SER15B, SER255B, SER300A, SER3B, SER50A, THR113A, THR114A, THR117A, THR120A, THR51A, THR84A, THR9B, TYR1B, TYR207A, TYR319B, TYR55A, TYR5B, VAL104A, VAL109A
• A-S: ALA116A, ALA116S, ALA128A, ALA128S, ALA167A, ALA167S, ALA177A, ALA177S, ARG106A, ARG182A, ARG182S, ARG80S, ASN115A, ASN115S, ASN118A, ASN118S, ASN124A, ASN124S, ASN131A, ASN131S, ASN161A, ASN161S, ASN173A, ASN173S, ASP110A, ASP110S, ASP148A, ASP148S, CYS85S, GLN178A, GLN178S, GLU174A, GLU174S, GLU86A, GLU86S, GLY121A, GLY121S, GLY147A, GLY147S, GLY160A, GLY160S, GLY301A, GLY301S, HIS127A, HIS127S, ILE108A, ILE108S, ILE112A, ILE112S, ILE119A, ILE119S, ILE125A, ILE125S, ILE159A, ILE159S, ILE175A, ILE175S, LEU123A, LEU123S, LEU126A, LEU126S, LEU163A, LEU163S, LEU82A, LEU82S, LYS130A, LYS130S, LYS170S, PHE122A, PHE122S, PRO111A, PRO111S, PRO162A, PRO162S, PRO165A, PRO165S, SER107A, SER107S, SER164A, SER164S, SER300A, SER300S, THR113A, THR113S, THR114A, THR114S, THR120A, THR120S, THR169A, THR169S, THR183A, THR183S, THR83S, TYR166A, TYR166S, TYR171A, TYR171S, TYR176A, TYR176S, TYR180A, TYR180S, TYR184A, TYR184S, VAL104A, VAL104S, VAL109A, VAL109S, VAL168A, VAL168S, VAL172A, VAL172S, VAL179A, VAL179S
• A-b: ARG338b, ASN131A, GLN133A, GLN68b, GLU67b, GLU86A, HIS127A, LYS130A, LYS90A, SER65b, THR183A, THR66b, TYR180A, TYR184A, VAL64b
• B-S: ARG338B, ASN131S, GLN133S, GLN68B, GLN87S, GLU67B, HIS127S, ILE13B, LEU63B, LYS38B, LYS90S, SER65B, THR62B, THR83S
• B-b: ARG326B, ARG330B, GLU327B, TYR1b
• S-b: ALA100S, ALA116S, ALA132b, ALA206S, ALA208S, ARG106S, ARG71b, ARG80S, ASN204S, ASN40b, ASN48S, ASP110S, ASP202S, ASP223S, ASP78S, ASP93b, GLN10b, GLN11b, GLN133b, GLN135b, GLN41b, GLN68b, GLU67b, GLU76S, GLU7b, GLY205S, GLY52S, GLY91b, HIS53S, ILE108S, ILE112S, ILE13b, LEU101S, LEU12b, LEU37b, LEU39b, LYS17b, LYS213S, LYS220S, LYS294S, LYS38b, LYS90b, PHE14b, PHE49S, PRO105S, PRO111S, PRO165S, PRO16b, SER103S, SER107S, SER15b, SER50S, SER65b, SER70b, THR113S, THR114S, THR117S, THR18b, THR51S, THR66b, TRP69b, TYR207S, TYR225S, TYR55S, VAL109S, VAL134b, VAL42b